tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate

C34H45N5O7 — CID 157048719

About tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate

tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 157048719) has the molecular formula C34H45N5O7 and a molecular weight of 635.76 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
• PubChem CID: 157048719
• Molecular Formula: C34H45N5O7
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.33
• IUPAC Name: tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate
• SMILES: CC(C)c1cccc(CNC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC2CC2)n2cccc(NC(=O)OC(C)(C)C)c2=O)c1
• InChI: InChI=1S/C34H45N5O7/c1-20(2)23-9-6-8-22(16-23)19-36-31(43)28(40)26(18-24-13-14-35-29(24)41)37-30(42)27(17-21-11-12-21)39-15-7-10-25(32(39)44)38-33(45)46-34(3,4)5/h6-10,15-16,20-21,24,26-27H,11-14,17-19H2,1-5H3,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t24-,26-,27-/m0/s1
• InChIKey: NARMVIASTSNING-URORMMCBSA-N
• XLogP: 3.56
• TPSA: 164.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate (CID 157048719) is tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate is CC(C)c1cccc(CNC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC2CC2)n2cccc(NC(=O)OC(C)(C)C)c2=O)c1.

What is the InChIKey of tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?

The InChIKey is NARMVIASTSNING-URORMMCBSA-N. The full InChI is InChI=1S/C34H45N5O7/c1-20(2)23-9-6-8-22(16-23)19-36-31(43)28(40)26(18-24-13-14-35-29(24)41)37-30(42)27(17-21-11-12-21)39-15-7-10-25(32(39)44)38-33(45)46-34(3,4)5/h6-10,15-16,20-21,24,26-27H,11-14,17-19H2,1-5H3,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t24-,26-,27-/m0/s1.

What are the key properties of tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate?

tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 635.76 g/mol, XLogP of 3.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 157048719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).